[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

C27H38N3O7P — CID 174524269

IUPAC[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)N(C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H38N3O7P/c1-27(28,20-37-38(33,34)35)25(31)30(23-13-6-3-7-14-23)26(32)29-22-15-17-24(18-16-22)36-19-9-8-12-21-10-4-2-5-11-21/h3,6-7,13-18,21H,2,4-5,8-12,19-20,28H2,1H3,(H,29,32)(H2,33,34,35)
InChIKeyCENWDGBMEJYTSZ-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.21
Rot. Bonds12

About [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (PubChem CID 174524269) has the molecular formula C27H38N3O7P and a molecular weight of 547.59 g/mol. Its IUPAC name is [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
PubChem CID174524269
Molecular FormulaC27H38N3O7P
Molecular Weight547.59 g/mol
Exact Mass547.24
IUPAC Name[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)N(C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H38N3O7P/c1-27(28,20-37-38(33,34)35)25(31)30(23-13-6-3-7-14-23)26(32)29-22-15-17-24(18-16-22)36-19-9-8-12-21-10-4-2-5-11-21/h3,6-7,13-18,21H,2,4-5,8-12,19-20,28H2,1H3,(H,29,32)(H2,33,34,35)
InChIKeyCENWDGBMEJYTSZ-UHFFFAOYSA-N
XLogP5.21
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644
N-[4-(2-cyclohexylethoxy)phenyl]-2-(2-methylphenyl)acetamide
CID 26163422
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
3-cyclohexyl-N-(4-propoxyphenyl)propanamide
CID 110493363
(2R)-N-(4-butoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 100717361
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (CID 174524269) is [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is CC(N)(COP(=O)(O)O)C(=O)N(C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
The InChIKey is CENWDGBMEJYTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N3O7P/c1-27(28,20-37-38(33,34)35)25(31)30(23-13-6-3-7-14-23)26(32)29-22-15-17-24(18-16-22)36-19-9-8-12-21-10-4-2-5-11-21/h3,6-7,13-18,21H,2,4-5,8-12,19-20,28H2,1H3,(H,29,32)(H2,33,34,35).
What are the key properties of [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?
[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate has a molecular weight of 547.59 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 174524269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).